[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

C24H19F2N3O3 — CID 46621969

IUPAC[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1nc2cc(C(=O)OC(C)C(=O)Nc3ccc(F)cc3F)ccc2n1-c1ccccc1
InChIInChI=1S/C24H19F2N3O3/c1-14(23(30)28-20-10-9-17(25)13-19(20)26)32-24(31)16-8-11-22-21(12-16)27-15(2)29(22)18-6-4-3-5-7-18/h3-14H,1-2H3,(H,28,30)
InChIKeyWVBNGMYUMJJMNL-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.80
Rot. Bonds5

About [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (PubChem CID 46621969) has the molecular formula C24H19F2N3O3 and a molecular weight of 435.43 g/mol. Its IUPAC name is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
PubChem CID46621969
Molecular FormulaC24H19F2N3O3
Molecular Weight435.43 g/mol
Exact Mass435.14
IUPAC Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1nc2cc(C(=O)OC(C)C(=O)Nc3ccc(F)cc3F)ccc2n1-c1ccccc1
InChIInChI=1S/C24H19F2N3O3/c1-14(23(30)28-20-10-9-17(25)13-19(20)26)32-24(31)16-8-11-22-21(12-16)27-15(2)29(22)18-6-4-3-5-7-18/h3-14H,1-2H3,(H,28,30)
InChIKeyWVBNGMYUMJJMNL-UHFFFAOYSA-N
XLogP4.80
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 27362425
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 51482015
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7171308
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 8673790
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41291578
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46619659
[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7246301
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994657
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate
CID 8738183
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739165
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717075
phenacyl 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7043609

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (CID 46621969) is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.
What is the SMILES notation for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The canonical SMILES for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is Cc1nc2cc(C(=O)OC(C)C(=O)Nc3ccc(F)cc3F)ccc2n1-c1ccccc1.
What is the InChIKey of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The InChIKey is WVBNGMYUMJJMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O3/c1-14(23(30)28-20-10-9-17(25)13-19(20)26)32-24(31)16-8-11-22-21(12-16)27-15(2)29(22)18-6-4-3-5-7-18/h3-14H,1-2H3,(H,28,30).
What are the key properties of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate has a molecular weight of 435.43 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is sourced from PubChem (CID 46621969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).